FMO DATABASE

FMODB ID: MN28Z

Calculation Name: 1TVL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TVL

Chain ID: A

ChEMBL ID:

UniProt ID: O34974

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	390
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6533001.309607
FMO2-HF: Nuclear repulsion	6383066.412346
FMO2-HF: Total energy	-149934.89726
FMO2-MP2: Total energy	-150381.722071

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-337.497	-339.564	61.961	-24.878	-35.014	-0.258

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.764 / q_NPA : 0.831

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	ASP	-1	-0.826	-0.873	1.786	-114.956	-121.549	24.231	-8.830	-8.808	-0.095
4	A	6	PHE	0	0.014	-0.005	3.155	-4.759	-3.797	0.181	-0.492	-0.650	-0.004
5	A	7	ILE	0	-0.010	0.013	5.210	-4.181	-4.181	0.000	0.000	0.000	0.000
6	A	8	GLN	0	-0.055	-0.031	6.396	1.882	1.882	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.032	0.010	8.742	-1.016	-1.016	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.018	0.018	11.782	1.073	1.073	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.004	-0.004	14.388	0.093	0.093	0.000	0.000	0.000	0.000
10	A	12	MET	0	-0.022	-0.012	17.928	0.574	0.574	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.030	-0.007	19.790	0.449	0.449	0.000	0.000	0.000	0.000
12	A	14	HIS	0	-0.007	-0.013	23.137	0.396	0.396	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.013	0.007	24.968	0.368	0.368	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.046	-0.026	28.175	-0.185	-0.185	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.036	0.024	26.600	0.076	0.076	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.067	-0.049	25.639	0.308	0.308	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.012	-0.009	26.672	0.130	0.130	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.018	-0.031	29.617	0.018	0.018	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.816	-0.879	32.573	-8.564	-8.564	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.057	0.026	30.679	0.123	0.123	0.000	0.000	0.000	0.000
21	A	23	TRP	0	-0.045	-0.040	31.676	0.125	0.125	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.810	0.896	34.137	8.596	8.596	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.012	0.009	33.158	0.241	0.241	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.009	-0.022	35.168	0.013	0.013	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.877	-0.931	32.260	-9.768	-9.768	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.067	-0.032	31.128	-0.264	-0.264	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.780	-0.849	33.721	-8.741	-8.741	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.015	-0.005	34.269	-0.251	-0.251	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.075	-0.064	36.099	0.007	0.007	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.040	0.015	31.039	-0.070	-0.070	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.037	-0.008	30.543	-0.225	-0.225	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.027	0.006	31.876	-0.127	-0.127	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.036	-0.005	33.778	0.239	0.239	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.048	-0.002	31.624	-0.334	-0.334	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.812	-0.905	31.774	-9.647	-9.647	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.010	0.008	27.410	-0.293	-0.293	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.017	-0.034	26.790	-0.595	-0.595	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.027	-0.015	26.874	-0.455	-0.455	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.884	0.940	27.495	9.258	9.258	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.896	0.953	23.996	12.567	12.567	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.009	0.001	22.863	-0.716	-0.716	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.048	-0.026	22.892	-0.390	-0.390	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.042	-0.029	22.344	-0.163	-0.163	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.018	0.008	19.058	-0.577	-0.577	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.762	-0.882	19.125	-14.772	-14.772	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.836	0.900	20.483	12.585	12.585	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.031	0.015	18.498	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.050	-0.011	15.588	-1.470	-1.470	0.000	0.000	0.000	0.000
49	A	51	PHE	0	-0.009	0.004	14.628	-1.373	-1.373	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.040	0.022	11.496	0.363	0.363	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.063	-0.025	11.531	1.206	1.206	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.036	0.039	16.377	-0.252	-0.252	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.001	-0.029	17.453	-0.195	-0.195	0.000	0.000	0.000	0.000
54	A	56	ILE	0	0.016	0.021	19.541	0.470	0.470	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.025	0.029	22.100	-0.068	-0.068	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.856	-0.944	23.469	-10.540	-10.540	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.082	-0.059	26.462	-0.265	-0.265	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.004	0.009	29.204	0.366	0.366	0.000	0.000	0.000	0.000
59	A	61	PHE	0	-0.013	-0.018	32.433	0.349	0.349	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.015	0.032	33.525	-0.298	-0.298	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.037	0.023	35.968	0.156	0.156	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.789	-0.881	38.047	-7.804	-7.804	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.803	0.868	37.775	7.788	7.788	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.041	-0.004	33.787	-0.274	-0.274	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.029	0.023	28.459	0.202	0.202	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.052	0.006	32.944	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	69	HIS	0	0.055	0.059	26.283	0.551	0.551	0.000	0.000	0.000	0.000
68	A	70	PHE	0	-0.052	-0.043	26.479	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.052	-0.014	31.968	0.151	0.151	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.040	-0.020	34.627	0.358	0.358	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.932	0.992	27.532	10.674	10.674	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.027	-0.006	30.541	0.259	0.259	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.747	-0.839	30.375	-10.599	-10.599	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.032	0.004	25.619	-0.084	-0.084	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.025	-0.016	26.521	-0.270	-0.270	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.053	-0.042	28.524	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.002	0.011	27.038	0.027	0.027	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.010	0.010	22.870	-0.118	-0.118	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.013	-0.023	26.494	-0.146	-0.146	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.034	-0.016	29.173	0.131	0.131	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.010	-0.001	25.297	0.035	0.035	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.011	0.012	25.911	-0.269	-0.269	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.050	-0.017	26.928	0.005	0.005	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.063	-0.026	28.447	0.302	0.302	0.000	0.000	0.000	0.000
85	A	87	THR	0	0.010	0.016	23.905	-0.266	-0.266	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.769	0.870	23.740	12.398	12.398	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.010	0.000	19.226	0.646	0.646	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.038	0.013	17.915	-0.747	-0.747	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.041	0.005	17.415	0.809	0.809	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.029	-0.019	18.411	0.224	0.224	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.001	0.011	16.117	0.472	0.472	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.040	0.010	19.594	0.269	0.269	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.051	-0.030	21.948	-0.583	-0.583	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.034	0.011	23.257	0.578	0.578	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.032	-0.022	24.803	-0.214	-0.214	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.032	0.010	25.727	0.292	0.292	0.000	0.000	0.000	0.000
97	A	99	SER	0	0.020	0.024	28.531	0.411	0.411	0.000	0.000	0.000	0.000
98	A	100	PHE	0	-0.078	-0.046	31.433	0.425	0.425	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.020	0.020	31.276	0.361	0.361	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.819	-0.916	31.889	-9.087	-9.087	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.036	0.038	30.030	-0.174	-0.174	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.044	0.003	30.718	-0.189	-0.189	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.049	-0.029	32.790	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.054	0.025	26.990	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.005	0.009	27.840	-0.209	-0.209	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.909	0.940	28.682	8.683	8.683	0.000	0.000	0.000	0.000
107	A	109	GLN	0	-0.018	-0.009	29.831	-0.164	-0.164	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.032	0.021	23.560	-0.139	-0.139	0.000	0.000	0.000	0.000
109	A	111	MET	0	0.004	0.022	25.643	-0.351	-0.351	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.012	-0.016	27.409	0.108	0.108	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.008	0.010	24.161	0.073	0.073	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.750	-0.830	22.628	-14.099	-14.099	0.000	0.000	0.000	0.000
113	A	115	HIS	0	-0.096	-0.058	25.260	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.056	-0.021	28.395	0.047	0.047	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.011	-0.020	24.500	-0.117	-0.117	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.030	-0.001	25.153	-0.292	-0.292	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.051	-0.022	22.538	-0.199	-0.199	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.877	0.921	19.924	12.808	12.808	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.028	0.024	20.200	-0.388	-0.388	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.016	-0.005	18.443	-0.697	-0.697	0.000	0.000	0.000	0.000
121	A	123	TRP	0	-0.032	-0.026	19.079	0.669	0.669	0.000	0.000	0.000	0.000
122	A	124	ASN	0	0.004	-0.001	18.564	-1.022	-1.022	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.021	0.020	19.538	0.896	0.896	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.016	0.001	21.219	-0.336	-0.336	0.000	0.000	0.000	0.000
125	A	127	THR	0	0.041	0.024	22.886	0.616	0.616	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.004	0.005	25.320	0.755	0.755	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.009	0.020	26.665	-0.249	-0.249	0.000	0.000	0.000	0.000
128	A	130	GLN	0	0.023	-0.015	28.731	0.052	0.052	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.721	-0.861	31.174	-8.480	-8.480	0.000	0.000	0.000	0.000
130	A	132	GLY	0	-0.011	-0.010	34.276	0.212	0.212	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.008	-0.004	33.108	0.191	0.191	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.013	0.014	35.140	0.048	0.048	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.893	0.933	36.939	8.151	8.151	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.051	-0.019	36.556	0.351	0.351	0.000	0.000	0.000	0.000
135	A	137	HIS	1	0.799	0.886	34.877	8.875	8.875	0.000	0.000	0.000	0.000
136	A	138	SER	0	0.009	0.007	38.545	-0.065	-0.065	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.909	0.962	35.637	8.740	8.740	0.000	0.000	0.000	0.000
138	A	140	SER	0	0.034	0.017	40.510	0.036	0.036	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.041	-0.025	38.061	0.228	0.228	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.052	-0.021	31.552	0.004	0.004	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.023	0.022	33.479	0.161	0.161	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.807	-0.883	32.118	-9.917	-9.917	0.000	0.000	0.000	0.000
143	A	145	HIS	0	0.042	0.022	25.609	-0.572	-0.572	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.005	-0.020	28.394	-0.478	-0.478	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.759	-0.853	29.272	-8.976	-8.976	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.824	0.897	28.553	10.366	10.366	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.016	0.004	21.894	-0.543	-0.543	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.926	-0.953	26.612	-9.988	-9.988	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.036	-0.021	29.224	0.005	0.005	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.033	-0.027	24.784	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	153	GLN	0	0.005	0.015	23.265	-0.583	-0.583	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.731	-0.865	26.138	-9.204	-9.204	0.000	0.000	0.000	0.000
153	A	155	HIS	0	-0.037	-0.027	27.659	-0.194	-0.194	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.018	0.006	20.683	0.030	0.030	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.833	-0.902	25.080	-12.164	-12.164	0.000	0.000	0.000	0.000
156	A	158	VAL	0	-0.026	-0.006	26.783	0.198	0.198	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.067	-0.029	25.158	0.174	0.174	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.887	0.916	17.856	15.612	15.612	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.024	0.019	25.715	0.053	0.053	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.036	-0.014	29.026	0.285	0.285	0.000	0.000	0.000	0.000
161	A	163	TRP	0	-0.010	-0.010	21.749	0.167	0.167	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.041	-0.008	24.975	-0.178	-0.178	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.026	-0.022	29.035	0.361	0.361	0.000	0.000	0.000	0.000
164	A	166	TRP	0	-0.054	-0.031	31.542	0.457	0.457	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.768	-0.858	30.327	-9.918	-9.918	0.000	0.000	0.000	0.000
166	A	168	HIS	0	-0.040	-0.023	27.656	-0.053	-0.053	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.796	-0.883	29.703	-9.661	-9.661	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.001	0.006	32.904	0.323	0.323	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.021	-0.015	33.940	0.352	0.352	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.004	0.010	36.995	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	173	HIS	0	-0.043	-0.015	37.715	0.101	0.101	0.000	0.000	0.000	0.000
172	A	174	ASN	0	0.054	0.031	41.336	0.202	0.202	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.972	0.963	43.884	7.312	7.312	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.931	0.972	46.956	6.377	6.377	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.008	-0.005	46.772	0.107	0.107	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.021	0.026	48.391	0.079	0.079	0.000	0.000	0.000	0.000
177	A	179	GLN	0	-0.047	-0.020	42.750	0.028	0.028	0.000	0.000	0.000	0.000
178	A	180	PHE	0	0.012	-0.003	39.645	-0.142	-0.142	0.000	0.000	0.000	0.000
179	A	181	PHE	0	-0.003	-0.018	39.052	-0.188	-0.188	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.839	-0.918	38.395	-7.733	-7.733	0.000	0.000	0.000	0.000
181	A	183	GLN	0	-0.023	-0.024	39.204	-0.132	-0.132	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.011	0.011	39.697	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.798	0.879	33.250	9.165	9.165	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.041	0.000	35.131	-0.239	-0.239	0.000	0.000	0.000	0.000
185	A	187	HIS	1	0.766	0.859	32.472	9.266	9.266	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.919	0.971	35.377	7.442	7.442	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.027	0.021	31.576	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.062	-0.043	35.416	0.211	0.211	0.000	0.000	0.000	0.000
189	A	191	HIS	0	0.020	0.018	33.692	0.140	0.140	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.800	0.862	36.440	7.955	7.955	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.020	0.027	35.412	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.842	0.926	35.328	8.878	8.878	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.076	-0.073	32.675	0.128	0.128	0.000	0.000	0.000	0.000
194	A	196	PHE	0	0.008	0.006	31.312	0.040	0.040	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.031	-0.023	36.153	0.136	0.136	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.021	-0.007	34.755	0.092	0.092	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.815	-0.890	36.846	-7.683	-7.683	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.048	0.034	36.612	-0.166	-0.166	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.017	-0.028	36.154	0.271	0.271	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.030	0.017	30.441	0.212	0.212	0.000	0.000	0.000	0.000
201	A	203	ASN	0	-0.031	-0.008	34.668	-0.178	-0.178	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.015	0.006	31.099	0.133	0.133	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.029	0.015	31.522	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.815	0.892	23.394	12.181	12.181	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.006	-0.033	23.523	0.272	0.272	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.928	0.954	23.996	11.655	11.655	0.000	0.000	0.000	0.000
207	A	209	GLN	0	0.037	0.012	18.482	-1.111	-1.111	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.007	0.006	20.775	-0.539	-0.539	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.792	-0.900	20.545	-13.159	-13.159	0.000	0.000	0.000	0.000
210	A	212	PRO	0	0.050	0.036	20.295	-0.740	-0.740	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.012	0.025	14.062	-0.134	-0.134	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.032	-0.018	16.823	0.577	0.577	0.000	0.000	0.000	0.000
213	A	215	PHE	0	0.017	0.001	12.406	-1.053	-1.053	0.000	0.000	0.000	0.000
214	A	216	GLN	0	0.009	-0.019	14.992	1.103	1.103	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.031	0.013	15.113	-1.225	-1.225	0.000	0.000	0.000	0.000
216	A	218	GLY	0	-0.003	0.008	16.901	0.593	0.593	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.037	0.025	17.067	-0.497	-0.497	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.020	-0.022	18.520	-0.187	-0.187	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.813	-0.890	20.079	-14.838	-14.838	0.000	0.000	0.000	0.000
220	A	222	THR	0	0.028	0.009	20.795	-0.354	-0.354	0.000	0.000	0.000	0.000
221	A	223	GLY	0	-0.003	0.008	20.298	-0.085	-0.085	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.852	0.911	15.669	17.227	17.227	0.000	0.000	0.000	0.000
223	A	225	GLN	0	0.022	0.007	16.562	-1.132	-1.132	0.000	0.000	0.000	0.000
224	A	226	PHE	0	-0.013	-0.012	18.559	-0.248	-0.248	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.003	-0.011	15.136	-0.063	-0.063	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.042	0.020	13.738	-0.638	-0.638	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.902	0.974	14.793	12.734	12.734	0.000	0.000	0.000	0.000
228	A	230	ASN	0	-0.062	-0.044	17.366	0.216	0.216	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.041	-0.015	14.319	0.488	0.488	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.756	-0.841	12.970	-19.464	-19.464	0.000	0.000	0.000	0.000
231	A	233	ALA	0	-0.004	-0.003	10.216	-2.490	-2.490	0.000	0.000	0.000	0.000
232	A	234	ILE	0	-0.022	-0.016	10.187	2.406	2.406	0.000	0.000	0.000	0.000
233	A	235	PHE	0	-0.021	-0.005	10.636	-2.080	-2.080	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.012	-0.002	10.363	1.279	1.279	0.000	0.000	0.000	0.000
235	A	237	HIS	0	-0.007	0.008	13.175	-0.582	-0.582	0.000	0.000	0.000	0.000
236	A	238	SER	0	0.028	-0.028	12.613	-1.374	-1.374	0.000	0.000	0.000	0.000
237	A	239	ASN	0	-0.084	-0.036	13.965	0.323	0.323	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.020	-0.011	15.198	0.403	0.403	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.007	0.030	8.746	-1.217	-1.217	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.847	-0.942	11.389	-20.453	-20.453	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.827	-0.898	13.466	-17.314	-17.314	0.000	0.000	0.000	0.000
242	A	244	THR	0	-0.043	-0.025	8.788	-0.131	-0.131	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.811	0.873	7.220	33.210	33.210	0.000	0.000	0.000	0.000
244	A	246	ALA	0	-0.038	-0.005	9.735	-0.419	-0.419	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.030	-0.024	10.269	0.685	0.685	0.000	0.000	0.000	0.000
246	A	248	TYR	0	-0.006	-0.038	2.649	4.401	5.696	0.067	-0.598	-0.763	0.000
247	A	249	ALA	0	0.028	0.006	8.595	-0.093	-0.093	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.803	-0.873	10.447	-17.471	-17.471	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.009	-0.012	11.012	0.920	0.920	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.787	0.894	4.397	48.693	48.745	-0.001	-0.001	-0.050	0.000
251	A	253	SER	0	-0.041	-0.011	10.355	0.598	0.598	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.776	0.839	13.798	17.293	17.293	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.021	-0.004	11.784	0.957	0.957	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.003	0.015	13.657	0.846	0.846	0.000	0.000	0.000	0.000
255	A	257	ASP	-1	-0.912	-0.955	15.133	-15.908	-15.908	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.936	-0.960	17.190	-13.537	-13.537	0.000	0.000	0.000	0.000
257	A	259	GLY	0	-0.042	-0.012	18.088	0.396	0.396	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.751	0.854	12.797	20.795	20.795	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.803	-0.872	10.106	-28.254	-28.254	0.000	0.000	0.000	0.000
260	A	262	PRO	0	0.071	0.035	8.346	-0.961	-0.961	0.000	0.000	0.000	0.000
261	A	263	SER	0	-0.071	-0.051	6.000	-4.005	-4.005	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.103	-0.078	7.041	-1.294	-1.294	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.022	0.005	8.075	2.673	2.673	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.818	0.909	2.952	53.817	54.476	0.025	-0.257	-0.427	0.000
265	A	267	ILE	0	0.003	0.003	5.564	4.994	4.994	0.000	0.000	0.000	0.000
266	A	268	PHE	0	-0.023	-0.023	6.221	-5.558	-5.558	0.000	0.000	0.000	0.000
267	A	269	PRO	0	0.048	0.018	7.405	3.485	3.485	0.000	0.000	0.000	0.000
268	A	270	GLY	0	-0.017	0.011	10.391	-0.308	-0.308	0.000	0.000	0.000	0.000
269	A	271	ILE	0	-0.003	0.019	12.426	0.706	0.706	0.000	0.000	0.000	0.000
270	A	272	SER	0	-0.005	-0.020	15.268	0.824	0.824	0.000	0.000	0.000	0.000
271	A	273	PRO	0	-0.002	0.025	16.668	0.400	0.400	0.000	0.000	0.000	0.000
272	A	274	ILE	0	-0.021	-0.019	18.674	0.669	0.669	0.000	0.000	0.000	0.000
273	A	275	VAL	0	0.026	0.015	18.853	0.005	0.005	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.057	-0.018	21.617	0.512	0.512	0.000	0.000	0.000	0.000
275	A	277	ASP	-1	-0.804	-0.893	23.498	-12.671	-12.671	0.000	0.000	0.000	0.000
276	A	278	THR	0	-0.047	-0.044	25.728	0.059	0.059	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.871	-0.932	22.913	-13.618	-13.618	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.860	-0.942	25.704	-10.704	-10.704	0.000	0.000	0.000	0.000
279	A	281	GLU	-1	-0.841	-0.899	27.843	-10.812	-10.812	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.005	0.010	24.135	0.054	0.054	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.799	-0.864	26.211	-11.108	-11.108	0.000	0.000	0.000	0.000
282	A	284	LYS	1	0.856	0.916	28.415	9.444	9.444	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.901	0.935	27.745	11.070	11.070	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.066	-0.043	25.926	0.006	0.006	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.815	0.886	27.996	9.815	9.815	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.801	-0.885	31.557	-9.438	-9.438	0.000	0.000	0.000	0.000
287	A	289	PHE	0	0.009	-0.012	29.045	0.160	0.160	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.019	-0.006	29.817	0.132	0.132	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.922	-0.960	31.398	-8.744	-8.744	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.064	0.002	32.505	0.302	0.302	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.003	0.012	33.639	0.272	0.272	0.000	0.000	0.000	0.000
292	A	294	PRO	0	-0.008	-0.010	36.084	0.153	0.153	0.000	0.000	0.000	0.000
293	A	295	ILE	0	0.001	-0.012	38.721	-0.069	-0.069	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.873	-0.920	39.961	-7.867	-7.867	0.000	0.000	0.000	0.000
295	A	297	ASN	0	0.008	0.003	36.436	-0.132	-0.132	0.000	0.000	0.000	0.000
296	A	298	ALA	0	-0.020	-0.007	37.212	-0.228	-0.228	0.000	0.000	0.000	0.000
297	A	299	VAL	0	-0.081	-0.032	38.971	0.049	0.049	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.090	-0.049	34.070	-0.096	-0.096	0.000	0.000	0.000	0.000
299	A	341	GLU	-1	-0.823	-0.916	29.423	-10.452	-10.452	0.000	0.000	0.000	0.000
300	A	342	ALA	0	0.012	0.010	30.797	0.230	0.230	0.000	0.000	0.000	0.000
301	A	343	LYS	1	0.875	0.920	26.870	11.034	11.034	0.000	0.000	0.000	0.000
302	A	344	ALA	0	-0.012	-0.007	30.741	0.219	0.219	0.000	0.000	0.000	0.000
303	A	345	ARG	1	0.819	0.862	27.805	10.779	10.779	0.000	0.000	0.000	0.000
304	A	346	ASN	0	-0.046	-0.025	32.479	0.025	0.025	0.000	0.000	0.000	0.000
305	A	347	LEU	0	0.004	0.029	30.866	0.154	0.154	0.000	0.000	0.000	0.000
306	A	348	THR	0	-0.027	-0.050	35.500	0.228	0.228	0.000	0.000	0.000	0.000
307	A	349	LEU	0	0.029	-0.001	36.970	-0.194	-0.194	0.000	0.000	0.000	0.000
308	A	350	ARG	1	0.954	0.982	37.417	7.640	7.640	0.000	0.000	0.000	0.000
309	A	351	GLU	-1	-0.779	-0.860	33.735	-8.966	-8.966	0.000	0.000	0.000	0.000
310	A	352	VAL	0	0.000	0.003	32.833	-0.304	-0.304	0.000	0.000	0.000	0.000
311	A	353	ALA	0	0.024	0.012	32.545	-0.255	-0.255	0.000	0.000	0.000	0.000
312	A	354	GLN	0	0.022	0.021	32.881	-0.230	-0.230	0.000	0.000	0.000	0.000
313	A	355	GLU	-1	-0.752	-0.839	28.435	-11.425	-11.425	0.000	0.000	0.000	0.000
314	A	356	MET	0	-0.062	-0.018	28.037	-0.545	-0.545	0.000	0.000	0.000	0.000
315	A	357	ALA	0	-0.027	-0.010	29.037	-0.224	-0.224	0.000	0.000	0.000	0.000
316	A	358	PHE	0	-0.039	-0.017	25.800	-0.235	-0.235	0.000	0.000	0.000	0.000
317	A	359	PRO	0	0.033	0.029	23.422	-0.069	-0.069	0.000	0.000	0.000	0.000
318	A	360	ARG	1	0.734	0.831	23.178	11.424	11.424	0.000	0.000	0.000	0.000
319	A	361	THR	0	-0.020	-0.012	18.752	-0.692	-0.692	0.000	0.000	0.000	0.000
320	A	362	LEU	0	0.043	0.016	14.620	0.456	0.456	0.000	0.000	0.000	0.000
321	A	363	PHE	0	-0.021	-0.015	11.858	0.298	0.298	0.000	0.000	0.000	0.000
322	A	364	ILE	0	0.012	0.013	17.303	0.174	0.174	0.000	0.000	0.000	0.000
323	A	365	GLY	0	0.013	-0.006	20.202	-0.313	-0.313	0.000	0.000	0.000	0.000
324	A	366	THR	0	0.002	-0.009	20.361	-0.119	-0.119	0.000	0.000	0.000	0.000
325	A	367	PRO	0	0.030	0.006	18.495	-0.860	-0.860	0.000	0.000	0.000	0.000
326	A	368	GLU	-1	-0.805	-0.897	15.875	-16.187	-16.187	0.000	0.000	0.000	0.000
327	A	369	ARG	1	0.822	0.919	15.021	13.780	13.780	0.000	0.000	0.000	0.000
328	A	370	VAL	0	0.004	0.000	14.881	-1.295	-1.295	0.000	0.000	0.000	0.000
329	A	371	ALA	0	0.040	0.014	12.247	-1.762	-1.762	0.000	0.000	0.000	0.000
330	A	372	SER	0	0.008	0.013	10.613	-2.351	-2.351	0.000	0.000	0.000	0.000
331	A	373	LEU	0	-0.021	0.000	10.658	-1.871	-1.871	0.000	0.000	0.000	0.000
332	A	374	ILE	0	0.000	-0.006	8.506	-2.124	-2.124	0.000	0.000	0.000	0.000
333	A	375	GLU	-1	-0.816	-0.889	6.048	-32.781	-32.781	0.000	0.000	0.000	0.000
334	A	376	THR	0	-0.062	-0.036	5.799	-5.045	-5.045	0.000	0.000	0.000	0.000
335	A	377	TRP	0	-0.016	-0.018	6.933	-2.234	-2.234	0.000	0.000	0.000	0.000
336	A	378	PHE	0	-0.021	0.008	2.317	-12.093	-8.110	7.054	-2.674	-8.364	-0.013
337	A	379	ASN	0	0.033	-0.004	1.957	-42.853	-40.913	11.273	-5.367	-7.846	-0.070
338	A	380	ALA	0	-0.044	-0.002	3.630	2.446	2.551	0.002	0.159	-0.266	0.000
339	A	381	GLU	-1	-0.871	-0.927	2.993	-34.416	-33.495	0.090	-0.316	-0.695	0.002
340	A	382	ALA	0	-0.003	0.008	3.891	8.248	8.353	0.002	-0.021	-0.086	0.000
341	A	383	ALA	0	-0.013	-0.010	3.864	5.549	5.888	-0.001	-0.171	-0.167	0.000
342	A	384	ASP	-1	-0.752	-0.827	1.781	-116.668	-122.716	19.025	-6.450	-6.527	-0.078
343	A	385	GLY	0	0.032	-0.002	3.384	3.707	3.751	0.014	0.160	-0.217	0.000
344	A	386	PHE	0	-0.005	-0.001	6.825	0.372	0.372	0.000	0.000	0.000	0.000
345	A	387	ILE	0	-0.044	-0.018	9.949	1.259	1.259	0.000	0.000	0.000	0.000
346	A	388	VAL	0	0.006	0.000	13.452	0.311	0.311	0.000	0.000	0.000	0.000
347	A	389	GLY	0	0.024	0.015	16.047	0.814	0.814	0.000	0.000	0.000	0.000
348	A	390	SER	0	-0.007	-0.026	19.451	-0.046	-0.046	0.000	0.000	0.000	0.000
349	A	391	ASP	-1	-0.820	-0.914	22.218	-12.681	-12.681	0.000	0.000	0.000	0.000
350	A	392	ILE	0	0.003	0.026	24.905	0.487	0.487	0.000	0.000	0.000	0.000
351	A	393	PRO	0	0.014	0.001	25.755	-0.482	-0.482	0.000	0.000	0.000	0.000
352	A	394	GLY	0	0.053	0.026	26.664	0.205	0.205	0.000	0.000	0.000	0.000
353	A	395	THR	0	-0.035	-0.005	20.628	-0.103	-0.103	0.000	0.000	0.000	0.000
354	A	396	LEU	0	-0.012	-0.018	18.948	-0.599	-0.599	0.000	0.000	0.000	0.000
355	A	397	ASP	-1	-0.858	-0.923	20.967	-13.438	-13.438	0.000	0.000	0.000	0.000
356	A	398	ALA	0	0.044	0.024	22.695	-0.163	-0.163	0.000	0.000	0.000	0.000
357	A	399	PHE	0	-0.002	-0.005	13.169	-0.260	-0.260	0.000	0.000	0.000	0.000
358	A	400	VAL	0	-0.031	-0.021	17.879	-0.823	-0.823	0.000	0.000	0.000	0.000
359	A	401	GLU	-1	-0.884	-0.930	19.150	-12.589	-12.589	0.000	0.000	0.000	0.000
360	A	402	LYS	1	0.814	0.891	19.634	12.875	12.875	0.000	0.000	0.000	0.000
361	A	403	VAL	0	-0.032	-0.006	13.690	-0.253	-0.253	0.000	0.000	0.000	0.000
362	A	404	ILE	0	-0.021	-0.004	13.630	-1.238	-1.238	0.000	0.000	0.000	0.000
363	A	405	PRO	0	0.024	0.013	13.582	-1.065	-1.065	0.000	0.000	0.000	0.000
364	A	406	ILE	0	0.052	0.034	12.412	-0.585	-0.585	0.000	0.000	0.000	0.000
365	A	407	LEU	0	-0.037	-0.023	8.677	-1.222	-1.222	0.000	0.000	0.000	0.000
366	A	408	GLN	0	-0.053	-0.030	9.091	-0.749	-0.749	0.000	0.000	0.000	0.000
367	A	409	GLU	-1	-0.971	-0.983	10.856	-16.401	-16.401	0.000	0.000	0.000	0.000
368	A	410	ARG	1	0.772	0.869	7.614	24.998	24.998	0.000	0.000	0.000	0.000
369	A	411	GLY	0	-0.007	0.002	6.739	-1.630	-1.630	0.000	0.000	0.000	0.000
370	A	412	LEU	0	0.017	0.012	4.232	-2.709	-2.540	-0.001	-0.020	-0.148	0.000
371	A	413	TYR	0	-0.051	-0.036	5.971	-3.781	-3.781	0.000	0.000	0.000	0.000
372	A	414	ARG	1	0.849	0.932	9.268	24.062	24.062	0.000	0.000	0.000	0.000
373	A	415	GLN	0	0.028	0.001	12.110	-0.256	-0.256	0.000	0.000	0.000	0.000
374	A	416	ASP	-1	-0.826	-0.905	15.482	-14.726	-14.726	0.000	0.000	0.000	0.000
375	A	417	TYR	0	-0.014	-0.026	15.449	-1.316	-1.316	0.000	0.000	0.000	0.000
376	A	418	ARG	1	0.873	0.939	12.100	21.557	21.557	0.000	0.000	0.000	0.000
377	A	419	GLY	0	0.012	0.004	15.333	0.612	0.612	0.000	0.000	0.000	0.000
378	A	420	GLY	0	-0.005	0.015	18.173	-0.108	-0.108	0.000	0.000	0.000	0.000
379	A	421	THR	0	-0.054	-0.054	18.397	0.043	0.043	0.000	0.000	0.000	0.000
380	A	422	LEU	0	0.002	-0.007	14.579	-1.027	-1.027	0.000	0.000	0.000	0.000
381	A	423	ARG	1	0.755	0.856	14.289	16.197	16.197	0.000	0.000	0.000	0.000
382	A	424	GLU	-1	-0.827	-0.880	13.324	-17.729	-17.729	0.000	0.000	0.000	0.000
383	A	425	ASN	0	-0.045	-0.046	12.810	-2.057	-2.057	0.000	0.000	0.000	0.000
384	A	426	LEU	0	0.011	0.003	9.792	-2.014	-2.014	0.000	0.000	0.000	0.000
385	A	427	GLY	0	-0.034	0.004	8.630	-3.455	-3.455	0.000	0.000	0.000	0.000
386	A	428	LEU	0	-0.008	-0.001	9.686	-0.632	-0.632	0.000	0.000	0.000	0.000
387	A	429	GLY	0	0.017	0.006	12.141	1.197	1.197	0.000	0.000	0.000	0.000
388	A	430	ILE	0	0.002	-0.003	15.506	0.044	0.044	0.000	0.000	0.000	0.000
389	A	431	PRO	0	-0.046	-0.002	18.629	0.414	0.414	0.000	0.000	0.000	0.000
390	A	432	GLN	0	0.019	0.006	20.387	0.652	0.652	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)